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115936-18-0 | 1-Butanone, 3-hydroxy-2-methyl-1-phenyl-, (2S,3S)-
CAS No: 115936-18-0 Catalog No: AG000H4X MDL No:
Product Description
Catalog Number:
AG000H4X
Chemical Name:
1-Butanone, 3-hydroxy-2-methyl-1-phenyl-, (2S,3S)-
CAS Number:
115936-18-0
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
IUPAC Name:
(2S,3S)-3-hydroxy-2-methyl-1-phenylbutan-1-one
InChI:
InChI=1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3/t8-,9-/m0/s1
InChI Key:
LZWQBCUNLJNOPL-IUCAKERBSA-N
SMILES:
C[C@H](C(=O)c1ccccc1)[C@@H](O)C
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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